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nalia

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在线: 10小时
虫号: 2776090
注册: 2013-11-04
专业: 核物理

[求助] vasp安装新手求帮助

我的makefile是这样的，
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
         -DMPI -DMPI_BLOCK=8000 \
         -Duse_collective \
         -DscaLAPACK \
         -DCACHE_SIZE=16000 \
         -avoidalloc \
         -Duse_bse_te \
         -Dtbdyn \
         -Duse_shmem

CPP       = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC       = gfortran
FCL       = $(FC) -mkl

FREE    = -ffree-form -ffree-line-length-none

FFLAGS    = -assume byterecl -w
OFLAG    = -O2
OFLAG_IN = $(OFLAG)
DEBUG    = -O0

MKL_PATH = /public/software/compiler/intel/composer_xe_2013_sp1.0.080/bin/lib/intel64
BLAS    =
LAPACK    =
BLACS    = -lmkl_blacs_intelmpi_lp64
SCALAPACK  = /public/software/compiler/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64/libmkl_scalapack_lp64.a $(BLACS)

OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o

INCS    =-I/public/software/compiler/intel/composer_xe_2013_sp1.0.080/mkl/include/fftw

LLIBS    = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB    = $(FC)
CC_LIB    = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# For the parser library
CXX_PARS = icpc

LIBS    += parser
LLIBS    += -Lparser -lparser -lstdc++

# Normally no need to change this
SRCDIR    = ../../src
BINDIR    = ../../bin

#================================================
# GPU Stuff

CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK

OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o

CC       = icc
CXX       = icpc
CFLAGS    = -fPIC -DADD_ -Wall -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS

CUDA_ROOT  ?= /usr/local/cuda/
NVCC    := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas

GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \
               -gencode=arch=compute_35,code=\"sm_35,compute_35\" \
               -gencode=arch=compute_60,code=\"sm_60,compute_60\"

MPI_INC = $(I_MPI_ROOT)/include64/
开始用的FC=mpiifort 其他设置也做了更改，发现不行就用了FC=gfortran，然后还是有错误。输出如下
mkdir build/std ; \
cp src/makefile src/.objects makefile.include build/std ; \
make -C build/std VERSION=std all
mkdir: cannot create directory `build/std': File exists
make[1]: Entering directory `/home/fengdl/fengdl/vasp.5.4.4/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory `/home/fengdl/fengdl/vasp.5.4.4/build/std/lib'
make libdmy.a
make[3]: Entering directory `/home/fengdl/fengdl/vasp.5.4.4/build/std/lib'
gfortran -O1 -ffree-form -ffree-line-length-none -c -o preclib.o preclib.f90
icc -O -c -o timing_.o timing_.c
icc -O -c -o derrf_.o derrf_.c
icc -O -c -o dclock_.o dclock_.c
fpp -f_com=no -free -w0 diolib.F diolib.f90
gfortran -O1 -ffree-form -ffree-line-length-none -c -o diolib.o diolib.f90
fpp -f_com=no -free -w0 dlexlib.F dlexlib.f90
gfortran -O1 -ffree-form -ffree-line-length-none -c -o dlexlib.o dlexlib.f90
fpp -f_com=no -free -w0 drdatab.F drdatab.f90
gfortran -O1 -ffree-form -ffree-line-length-none -c -o drdatab.o drdatab.f90
gfortran -O1  -c linpack_double.f
icc -O -c -o getshmem.o getshmem.c
rm -f libdmy.a
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o linpack_double.o getshmem.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a - drdatab.o
a - linpack_double.o
a - getshmem.o
make[3]: Leaving directory `/home/fengdl/fengdl/vasp.5.4.4/build/std/lib'
make[2]: Leaving directory `/home/fengdl/fengdl/vasp.5.4.4/build/std/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory `/home/fengdl/fengdl/vasp.5.4.4/build/std/parser'
make libparser.a
make[3]: Entering directory `/home/fengdl/fengdl/vasp.5.4.4/build/std/parser'
icpc -D YY_parse_DEBUG=1 -c sites.cpp -o sites.o
icpc -D YY_parse_DEBUG=1 -c functions.cpp -o functions.o
icpc -D YY_parse_DEBUG=1 -c radial.cpp -o radial.o
icpc -D YY_parse_DEBUG=1 -c basis.cpp -o basis.o
icpc -D YY_parse_DEBUG=1 -c lex.yy.c -o lex.yy.o
icpc -D YY_parse_DEBUG=1 -c locproj.tab.c -o locproj.tab.o
icpc -D YY_parse_DEBUG=1 -c yywrap.c -o yywrap.o
rm -f libparser.a
ar vq libparser.a sites.o functions.o radial.o basis.o lex.yy.o locproj.tab.o yywrap.o locproj.tab.h
ar: creating libparser.a
a - sites.o
a - functions.o
a - radial.o
a - basis.o
a - lex.yy.o
a - locproj.tab.o
a - yywrap.o
a - locproj.tab.h
make[3]: Leaving directory `/home/fengdl/fengdl/vasp.5.4.4/build/std/parser'
make[2]: Leaving directory `/home/fengdl/fengdl/vasp.5.4.4/build/std/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
make[2]: Entering directory `/home/fengdl/fengdl/vasp.5.4.4/build/std'
fpp -f_com=no -free -w0 c2f_interface.F c2f_interface.f90 -DHOST=\"LinuxIFC\" -DMPI -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK -DCACHE_SIZE=16000 -avoidalloc -Duse_bse_te -Dtbdyn -Duse_shmem -DNGZhalf
gfortran -ffree-form -ffree-line-length-none -assume byterecl -w -O2 -I/public/software/compiler/intel/composer_xe_2013_sp1.0.080/mkl/include/fftw -c c2f_interface.f90
gfortran: byterecl: No such file or directory
f951: error: unrecognized command line option "-assume"
make[2]: *** [c2f_interface.o] Error 1
make[2]: Leaving directory `/home/fengdl/fengdl/vasp.5.4.4/build/std'
cp: cannot stat `vasp': No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/fengdl/fengdl/vasp.5.4.4/build/std'
make: *** [std] Error 2
求大神帮忙一下，新手懂得太少了

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